CCCBDB calculation results Page

Home
- All data for one species
- Geometry
  - Experimental
  - Calculated
  - Comparisons
  - Bad Calculations
    - Bad moment of inertia
  - Tutorials and Explanations
    - Angle formulas
- Vibrations
  - Experimental
    - Vibrational frequencies
  - Calculated
    - Frequencies
  - Scale factors
- Reactions
- Entropies
- Ions
  - List Ions
  - Energy
    - Calculated Ionization Energy
    - Compare Ionzation energy
  - Electron Affinity
    - Calculated Electron affinity
    - Compare Electron affinity
  - Proton Affinity
    - Calculated Proton affinity
    - Compare Proton affinity
  - Ionization changes point group
Experimental
Calculated
- Energy
  - Optimized
  - Reaction
    - Reaction Energy 0K
    - Reaction Energy 298K
  - Internal Rotation
  - Orbital
  - Nuclear repulsion energy
  - Correlation
    - Full vs Frozen core energies
    - Partial correlation energies
  - Ion
  - Excited State
  - Basis Set Extrapolation
    - BSE energy
    - BSE Bond lengths
- Geometry
  - Calculated geometry
    - AIM bond orders
    - One type of bond
  - Rotation
  - Point group
  - State symmetry
  - <r2>
    - Sorted by r2
  - Z-matrix
  - Bad Calculations
- Vibrations
  - Frequencies
    - Animated vibrations
    - Anharmonic
  - Zero point energy (ZPE)
  - Scale Factors
  - Bad Calculations
- Electrostatics
  - Charges
  - Dipole
  - Quadrupole
  - Polarizability
  - Spin
    - Spin density
- Entropy and Heat Capacity
- Reaction
  - Reaction Energy 0K
  - Reaction Energy 298K
  - Isodesmic reactions
  - Transition State
- Lookup by property
  - By frequency
Comparisons
- Geometry
- Vibrations
- Energy
  - Reaction
  - Single point vs optimized
  - DFT grid size on energy
  - Semiempirical enthalpy
  - Internal rotation
  - Similar molecules
- Entropy
- Electrostatics
- Ion
Resources
- Info on Results
  - Calculations Done
  - Basis functions used
  - I/O files
- Glossary
- Conversion Forms
- Links
  - NIST Links
  - External links
- Thermochemistry
- Tutorials
  - Vibrations
    - Why scale vibrations
    - Zero-point energies
  - Entropy
    - Methyl rotor entropy
    - Entropy and conformations
  - Energy
  - Electrostatics
    - Dipole parts by point group
    - Quadrupoles
  - Geometry
    - Angle formulas
  - Cost
    - Cost Comparison
    - Timings Comparison
- Bad Calculations
  - Geometry
  - Vibrations
  - Low excited states
  - Oddities
    - NaCN Is not linear
FAQ Help
- Units
  - Choose Units
  - Explanations
- Credits
- Just show me
  - Show me a calculated geometry
- Summary
- Using
- List
  - Recent molecules
    - Choose a few
  - Molecules
  - Geometry
  - Vibrations
    - Big anharmonicity
  - Energy
    - Enthalpy at 0 Kelvin
  - Similar molecules
  - Ions, Dipoles, etc.
- Index of CCCBDB
- Feedback
  - Error form
  - Wants

	hartrees
Energy at 0K	-513.278729
Energy at 298.15K	-513.287657
Nuclear repulsion energy	169.878158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	2962	22.79
2	A'	3262	2944	53.93
3	A'	3232	2917	2.13
4	A'	3199	2887	29.06
5	A'	2876	2596	12.91
6	A'	1676	1513	13.85
7	A'	1671	1508	8.81
8	A'	1586	1431	7.03
9	A'	1443	1303	10.32
10	A'	1313	1185	2.59
11	A'	1244	1123	30.12
12	A'	986	890	13.44
13	A'	929	839	1.52
14	A'	662	597	7.13
15	A'	444	401	0.60
16	A'	369	333	0.21
17	A'	283	255	0.12
18	A"	3278	2959	18.11
19	A"	3247	2931	0.02
20	A"	3193	2882	15.39
21	A"	1660	1498	5.14
22	A"	1657	1495	0.01
23	A"	1569	1416	10.09
24	A"	1468	1325	0.07
25	A"	1207	1089	2.02
26	A"	1057	954	2.32
27	A"	1028	927	0.61
28	A"	358	323	2.85
29	A"	264	239	9.31
30	A"	255	230	12.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.566	0.000
S2	-1.004	-0.966	0.000
H3	-0.739	1.358	0.000
H4	0.010	-1.825	0.000
C5	0.861	0.685	1.269
C6	0.861	0.685	-1.269
H7	1.597	-0.110	1.301
H8	1.597	-0.110	-1.301
H9	1.386	1.635	1.273
H10	0.249	0.622	2.160
H11	0.249	0.622	-2.160
H12	1.386	1.635	-1.273

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8313	1.0832	2.3909	1.5384	1.5384	2.1684	2.1684	2.1644	2.1747	2.1747	2.1644
S2	1.8313		2.3390	1.3288	2.7954	2.7954	3.0318	3.0318	3.7545	2.9590	2.9590	3.7545
H3	1.0832	2.3390		3.2700	2.1499	2.1499	3.0506	3.0506	2.4924	2.4862	2.4862	2.4924
H4	2.3909	1.3288	3.2700		2.9390	2.9390	2.6748	2.6748	3.9351	3.2728	3.2728	3.9351
C5	1.5384	2.7954	2.1499	2.9390		2.5389	1.0846	2.7902	1.0851	1.0820	3.4839	2.7644
C6	1.5384	2.7954	2.1499	2.9390	2.5389		2.7902	1.0846	2.7644	3.4839	1.0820	1.0851
H7	2.1684	3.0318	3.0506	2.6748	1.0846	2.7902		2.6029	1.7579	1.7582	3.7861	3.1173
H8	2.1684	3.0318	3.0506	2.6748	2.7902	1.0846	2.6029		3.1173	3.7861	1.7582	1.7579
H9	2.1644	3.7545	2.4924	3.9351	1.0851	2.7644	1.7579	3.1173		1.7620	3.7554	2.5462
H10	2.1747	2.9590	2.4862	3.2728	1.0820	3.4839	1.7582	3.7861	1.7620		4.3194	3.7554
H11	2.1747	2.9590	2.4862	3.2728	3.4839	1.0820	3.7861	1.7582	3.7554	4.3194		1.7620
H12	2.1644	3.7545	2.4924	3.9351	2.7644	1.0851	3.1173	1.7579	2.5462	3.7554	1.7620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	97.045	C1	C5	H7	110.322
C1	C5	H9	109.977	C1	C5	H10	110.981
C1	C6	H8	110.322	C1	C6	H11	110.981
C1	C6	H12	109.977	S2	C1	H3	103.766
S2	C1	C5	111.818	S2	C1	C6	111.818
H3	C1	C5	108.947	H3	C1	C6	108.947
C5	C1	C6	111.216	H7	C5	H9	108.229
H7	C5	H10	108.478	H8	C6	H11	108.478
H8	C6	H12	108.229	H9	C5	H10	108.787
H11	C6	H12	108.787

All results from a given calculation for CH₃CHSHCH₃ (2-Propanethiol)

using model chemistry: HF/3-21G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

Number	Element	Mulliken	CHELPG
1	C	-0.470	0.210
2	S	-0.036	-0.385
3	H	0.253	0.122
4	H	0.112	0.203
5	C	-0.563	-0.377
6	C	-0.563	-0.377
7	H	0.202	0.115
8	H	0.202	0.115
9	H	0.207	0.104
10	H	0.224	0.084
11	H	0.224	0.084
12	H	0.207	0.104

	x	y	z	Total
	1.672	0.907	0.000	1.902
CHELPG	1.657	0.900	0.000	1.886
AIM
ESP

	x	y	z
x	6.589	0.748	0.000
y	0.748	7.236	0.000
z	0.000	0.000	5.822

<r²>	125.720
(<r²>)^1/2	11.212

All results from a given calculation for CH3CHSHCH3 (2-Propanethiol)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for CH₃CHSHCH₃ (2-Propanethiol)